2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H24BFO2S — CID 79663228

IUPAC2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)SCc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BFO2S/c1-11(2)21-10-12-7-8-13(18)9-14(12)17-19-15(3,4)16(5,6)20-17/h7-9,11H,10H2,1-6H3
InChIKeyCGNDTSIOYXHYKT-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.77
Rot. Bonds4

About 2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 79663228) has the molecular formula C16H24BFO2S and a molecular weight of 310.24 g/mol. Its IUPAC name is 2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID79663228
Molecular FormulaC16H24BFO2S
Molecular Weight310.24 g/mol
Exact Mass310.16
IUPAC Name2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)SCc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BFO2S/c1-11(2)21-10-12-7-8-13(18)9-14(12)17-19-15(3,4)16(5,6)20-17/h7-9,11H,10H2,1-6H3
InChIKeyCGNDTSIOYXHYKT-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 79663228) is 2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)SCc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CGNDTSIOYXHYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BFO2S/c1-11(2)21-10-12-7-8-13(18)9-14(12)17-19-15(3,4)16(5,6)20-17/h7-9,11H,10H2,1-6H3.
What are the key properties of 2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 310.24 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 79663228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).